4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one

C16H16FN5O — CID 166695950

IUPAC4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCC(c1ccccc1F)n1cc(-c2cc(=O)[nH]c(C)n2)nn1
InChIInChI=1S/C16H16FN5O/c1-3-15(11-6-4-5-7-12(11)17)22-9-14(20-21-22)13-8-16(23)19-10(2)18-13/h4-9,15H,3H2,1-2H3,(H,18,19,23)
InChIKeyASTACGIUQCGVAX-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.48
Rot. Bonds4

About 4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 166695950) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID166695950
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCC(c1ccccc1F)n1cc(-c2cc(=O)[nH]c(C)n2)nn1
InChIInChI=1S/C16H16FN5O/c1-3-15(11-6-4-5-7-12(11)17)22-9-14(20-21-22)13-8-16(23)19-10(2)18-13/h4-9,15H,3H2,1-2H3,(H,18,19,23)
InChIKeyASTACGIUQCGVAX-UHFFFAOYSA-N
XLogP2.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 166695950) is 4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one is CCC(c1ccccc1F)n1cc(-c2cc(=O)[nH]c(C)n2)nn1.
What is the InChIKey of 4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is ASTACGIUQCGVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-3-15(11-6-4-5-7-12(11)17)22-9-14(20-21-22)13-8-16(23)19-10(2)18-13/h4-9,15H,3H2,1-2H3,(H,18,19,23).
What are the key properties of 4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 313.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 166695950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).